Abinit is a material-and nanostructure-oriented package that implements density-functional
theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles …

Worldwide research activity at the nanoscale is triggering the appearance of new, and
frequently surprising, materials properties in which the increasing importance of surface and …

The breakdown of translational symmetry at heterointerfaces leads to the emergence of new
phonon modes localized at the interface. These modes have an essential role in thermal …

We briefly review our implementation of the real-space Green's function (RSGF) approach
for calculations of X-ray spectra, focusing on recently developed parameter free models for …

Popular modern generalized gradient approximations are biased toward the description of
free-atom energies. Restoration of the first-principles gradient expansion for exchange over …

X-ray absorption spectroscopy (XAS) produces a wealth of information about the local
structure of materials, but interpretation of spectra often relies on easily accessible trends …

There has been dramatic progress in recent years both in the calculation and interpretation
of various x-ray spectroscopies. However, current theoretical calculations often use a …

Electrochemical CO2 reduction (ECR) is highly attractive to curb global warming. The
knowledge on the evolution of catalysts and identification of active sites during the reaction …

We assess the validity of various exchange-correlation functionals for computing the
structural, vibrational, dielectric, and thermodynamical properties of materials in the …

Nanoscale defects like grain boundaries (GBs) would introduce local phonon modes and
affect the bulk materials' thermal, electrical, optical, and mechanical properties. It is highly …